[(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 548776
• 分子式: C23H35FN4
• 平均质量: 386.5492032
• 单一同位素质量: 386.28457536
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H35FN4/c1-3-4-7-23-25-15-22(26-23)18-27(2)16-20-6-5-13-28(17-20)14-12-19-8-10-21(24)11-9-19/h8-11,15,20H,3-7,12-14,16-18H2,1-2H3,(H,25,26)
• InChIKey: OMMLCHIHEFZWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.286878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4073253
• LogD (pH = 7.4): 2.0063913
• Log P: 4.2751822
• 摩尔折射率: 115.0572 cm^3
• 极化性: 44.338856 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.52
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8